3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline

C14H8ClF3N2O — CID 81422207

IUPAC3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2nc3ccc(Cl)cc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3N2O/c15-9-1-2-11-12(6-9)21-13(20-11)7-3-8(14(16,17)18)5-10(19)4-7/h1-6H,19H2
InChIKeyKVCLVAIOAUTCEY-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.75
Rot. Bonds1

About 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline

3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 81422207) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
PubChem CID81422207
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2nc3ccc(Cl)cc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF3N2O/c15-9-1-2-11-12(6-9)21-13(20-11)7-3-8(14(16,17)18)5-10(19)4-7/h1-6H,19H2
InChIKeyKVCLVAIOAUTCEY-UHFFFAOYSA-N
XLogP4.75
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline (CID 81422207) is 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline is Nc1cc(-c2nc3ccc(Cl)cc3o2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is KVCLVAIOAUTCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-9-1-2-11-12(6-9)21-13(20-11)7-3-8(14(16,17)18)5-10(19)4-7/h1-6H,19H2.
What are the key properties of 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline?
3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 312.68 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81422207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).